3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 406480
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1c(n(c2c1cc(NC(=O)NCc1n(c(nc1)SC)C)cc2)CC)CC
• Canonical SMILES: CCn1c(CC)nc2c1ccc(c2)NC(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C18H24N6OS/c1-5-16-22-14-9-12(7-8-15(14)24(16)6-2)21-17(25)19-10-13-11-20-18(26-4)23(13)3/h7-9,11H,5-6,10H2,1-4H3,(H2,19,21,25)
• InChIKey: QRUPBAOLCKZKOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 3-(1,2-diethyl-1,3-benzodiazol-5-yl)-1-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}urea
• 别名: N-(1,2-diethyl-1H-benzimidazol-5-yl)-N'-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.995569
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1950252
• LogD (pH = 7.4): 2.8363078
• Log P: 2.853577
• 摩尔折射率: 106.6916 cm^3
• 极化性: 40.935005 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.12
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6